Consensus flow list

3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol

fo-5703f6342450ce9f

Identity

Type
Neutral molecule
CAS
5208-93-5
EC
226-006-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PZGYHDPZANRCSM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3
IUPAC name chemrof:IUPAC_name 3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
Molecular formula chemrof:molecular_formula C15H24O
Molecular mass chemrof:molecular_mass 220.356
Monoisotopic mass chemrof:monoisotopic_mass 220.182715
SMILES string chemrof:smiles_string C=CC(C)(O)C=CC1=C(C)CCCC1(C)C

Known URLs

4

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=5208-93-5 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70884137 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/100944 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72516379 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a16e6b18-45d3-4859-930a-ed38063ca367 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
58d1888c-6cac-4625-a3f3-efa9e5ea93d4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3e765712-d221-4bf5-bd82-424100ffdbf2 Environmental → Air → Indoor EF 3.1 kg 2
7ee56b49-80fb-4805-941f-5f8591428164 Environmental → Air → Long-term EF 3.1 kg 0
108326de-1a7e-42eb-9178-719a469b9d23 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
050b7c8c-d3b4-4991-85a3-f7bb069d1f5a Environmental → Air → Unknown EF 3.1 kg 2
4950c3bf-3ad1-42af-abff-62e375d20d69 Environmental → Ground → Agricultural EF 3.1 kg 2
619bb5ce-6f19-45d9-903b-22f9361e323a Environmental → Ground → Non-agricultural EF 3.1 kg 2
cdf2fe14-e753-4593-95e5-f39b9b3ea134 Environmental → Ground → Unknown EF 3.1 kg 2
6b292f0b-4f16-483d-925c-fd78cc969b4b Environmental → Water → Long-term EF 3.1 kg 0
b78c46fa-9f1d-494f-a9e5-7b976ac0bebd Environmental → Water → Ocean EF 3.1 kg 2
d6b59430-59c8-4017-bae7-b1ef885616a8 Environmental → Water → Surface water EF 3.1 kg 2
5fb1aff6-94af-4bee-a4ab-4bc1e9f95385 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5703f6342450ce9f",
  "prefLabel": [
    {
      "@value": "3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-1,4-dien-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-3-hydroxy-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadiene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-1,4-pentadien-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vinyl-β-ionol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vinylionol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5208-93-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H24O"
      ],
      "attested_by": {
        "C15H24O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:100944"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PZGYHDPZANRCSM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "PZGYHDPZANRCSM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:100944"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
          ]
        }
      ],
      "attested_by": {
        "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol"
        ]
      },
      "attested_by": {
        "3-methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        220.356
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C(CCC1)(C)C)C=CC(C)(C=C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
          ]
        }
      ],
      "attested_by": {
        "220.356": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        220.182715
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C(C(CCC1)(C)C)C=CC(C)(C=C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)(O)C=CC1=C(C)CCCC1(C)C"
          ]
        }
      ],
      "attested_by": {
        "220.182715": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:100944;CAS:5208-93-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5208-93-5]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70884137",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:100944;CAS:5208-93-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5208-93-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/100944",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:100944;CAS:5208-93-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5208-93-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72516379",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:100944;CAS:5208-93-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5208-93-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "050b7c8c-d3b4-4991-85a3-f7bb069d1f5a",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "5208-93-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5208-93-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "226-006-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=226-006-5"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.